%nprocshared=24
%mem=41GB
#p opt=(qst3,calcfc,noeigentest,maxstep=10) freq b3lyp genecp scrf=(pcm,solvent=dichloromethane) nosymm empiricaldispersion=gd3 scf=(maxcyc=512,xqc)

SM

1 1
 P                 -0.56898544   -0.17845930   -3.65887632
 Au                -0.24839080    0.20341345   -1.34904642
 C                  0.57883062    0.76308776   -4.73739161
 H                  1.61052399    0.49420931   -4.49358645
 H                  0.38168756    0.53576913   -5.79011261
 H                  0.44440065    1.83448907   -4.56483851
 C                 -2.24856491    0.25848099   -4.25564040
 H                 -2.43270786    1.32214188   -4.07979416
 H                 -2.33689979    0.04589655   -5.32591945
 H                 -2.99329184   -0.32402233   -3.70619018
 C                 -0.33333063   -1.93552952   -4.13294031
 H                 -1.05243698   -2.55761176   -3.59246902
 H                 -0.47792315   -2.06266488   -5.21055224
 H                  0.67796412   -2.25089757   -3.86119871
 C                  0.01880618    0.51687534    0.64926865
 C                 -0.13510681   -0.58832214    1.60276028
 H                 -0.45356173   -1.50885943    1.10582116
 C                  0.70497195    1.72046079    1.14376111
 H                  0.80764389    2.50644647    0.39501894
 H                  0.32875143    2.14298434    2.08113424
 C                 -0.92675383   -0.41073126    2.89022400
 C                 -1.78056356    0.68572011    3.07708388
 C                 -0.87477469   -1.40146458    3.88169350
 C                 -2.52656391    0.81267786    4.25107416
 H                 -1.87842646    1.44039884    2.30281326
 C                 -1.62121256   -1.27590378    5.05299825
 H                 -0.25414416   -2.28263657    3.74381966
 C                 -2.44122950   -0.16116719    5.24735455
 H                 -3.17913611    1.67124733    4.37973950
 H                 -1.56272617   -2.05063959    5.81184917
 H                 -3.01975608   -0.06129020    6.16091903
 N                  2.08222049    0.26381812    2.61659757
 C                  1.80616860    0.71445584    3.97249062
 H                  1.76339219   -0.15608670    4.62750475
 H                  2.62180149    1.36779544    4.29186051
 H                  0.85509325    1.25590306    4.05267882
 C                  1.51272740   -0.86877347    1.99617766
 H                  1.53902862   -1.79439844    2.56481127
 C                  2.30074489   -0.90475722    0.69055929
 O                  2.52156417   -1.81652378   -0.05883394
 O                  2.72200424    0.38182332    0.46961928
 C                  2.19797475    1.18127202    1.54289892
 H                  2.85154348    2.03164018    1.72780223

Prod

1 1
 P                 -0.64032816   -0.20249887   -3.56602033
 Au                -0.35723862    0.23390753   -1.26095382
 C                  0.37200655    0.86943794   -4.65841115
 H                  1.43094448    0.73570514   -4.41988699
 H                  0.19914834    0.61121088   -5.70826802
 H                  0.10342196    1.91628412   -4.49191146
 C                 -2.36534407    0.01297240   -4.15417307
 H                 -2.68223303    1.04584451   -3.98399197
 H                 -2.43225768   -0.21693439   -5.22242298
 H                 -3.02666888   -0.65546025   -3.59589791
 C                 -0.18591813   -1.91876409   -4.03025177
 H                 -0.81685005   -2.62326147   -3.48087229
 H                 -0.31954307   -2.07112405   -5.10600672
 H                  0.85886555   -2.10099735   -3.76335167
 C                 -0.12025518    0.59339420    0.73341924
 C                 -0.08505824   -0.53086980    1.67920168
 H                 -0.26430631   -1.49265168    1.19073810
 C                  0.44805150    1.86362576    1.20058263
 H                  0.46273144    2.64596855    0.44120517
 H                 -0.00485580    2.24432327    2.12182135
 C                 -0.92528125   -0.44408542    2.94502163
 C                 -1.92319920    0.52964976    3.09372556
 C                 -0.76528364   -1.40511087    3.95402954
 C                 -2.70856253    0.57087342    4.24801886
 H                 -2.10232109    1.25358032    2.30476927
 C                 -1.55082547   -1.36536696    5.10565201
 H                 -0.02853019   -2.19633208    3.84531491
 C                 -2.51791471   -0.36885538    5.26231365
 H                 -3.47368755    1.33526704    4.34717974
 H                 -1.40762744   -2.11469079    5.87863266
 H                 -3.12723665   -0.33543588    6.16057775
 N                  2.20156541    0.52138736    2.47470322
 C                  2.72191732    0.77150282    3.81051799
 H                  2.88858948   -0.18586550    4.30487002
 H                  3.67333326    1.30078148    3.71682387
 H                  2.03561856    1.36546064    4.42724133
 C                  1.24409419   -0.48143366    2.16430313
 H                  1.41741093   -1.48468659    2.54412204
 C                  2.95603014   -0.99149994   -0.21609368
 O                  2.78768887   -2.14370004   -0.09511996
 O                  3.16663334    0.12867213   -0.41252280
 C                  1.90030152    1.55518608    1.61723454
 H                  2.42873850    2.48837657    1.80264539

Guess

1 1
 P                 -0.53256767   -0.20629840   -3.63896866
 Au                -0.26496917    0.21383085   -1.32903266
 C                  0.60160342    0.76035624   -4.70967989
 H                  1.63733964    0.52931024   -4.44511231
 H                  0.43043255    0.51391786   -5.76264204
 H                  0.42843343    1.82861661   -4.55290397
 C                 -2.21524225    0.16665457   -4.26947936
 H                 -2.43788796    1.22554517   -4.11015394
 H                 -2.27787118   -0.06160618   -5.33834188
 H                 -2.94946354   -0.43396022   -3.72541610
 C                 -0.23008271   -1.95999804   -4.08685931
 H                 -0.93722189   -2.59941154   -3.55084249
 H                 -0.35166142   -2.10484641   -5.16507796
 H                  0.78634118   -2.23785565   -3.79412191
 C                 -0.04304801    0.56005849    0.66941502
 C                 -0.17638141   -0.53817783    1.63398547
 H                 -0.45520627   -1.47480981    1.14334492
 C                  0.59379854    1.79190894    1.16026647
 H                  0.68306279    2.57186814    0.40354631
 H                  0.18747859    2.21273927    2.08576219
 C                 -0.99569910   -0.37191137    2.90555157
 C                 -1.88882403    0.69733378    3.06415785
 C                 -0.92777391   -1.34836892    3.91013255
 C                 -2.65886869    0.81317522    4.22368359
 H                 -1.99846277    1.43894799    2.27891913
 C                 -1.69816255   -1.23397047    5.06698353
 H                 -0.27571380   -2.20973559    3.79385451
 C                 -2.55826026   -0.14522409    5.23342586
 H                 -3.34193211    1.65076792    4.33049942
 H                 -1.62693430   -1.99713968    5.83639256
 H                 -3.15553504   -0.05393121    6.13575448
 N                  2.21586830    0.24231202    2.44331020
 C                  2.76707761    0.43287083    3.77656959
 H                  2.83885787   -0.53849674    4.26647802
 H                  3.76665886    0.86337186    3.67852387
 H                  2.14832701    1.09077694    4.39982460
 C                  1.15388387   -0.62572449    2.11058111
 H                  1.22692014   -1.64293983    2.48575598
 C                  2.29892033   -0.89747522    0.55348126
 O                  2.35136493   -2.01250882    0.11119260
 O                  2.68065831    0.39981652    0.32353851
 C                  2.00982246    1.33613862    1.56636209
 H                  2.63127349    2.21018643    1.75158187

C H P N O 0
6-31G(d)
****
Au 0
SDD
****

Au 0
SDD


